5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one

C8H9BrN2O2 — CID 66315120

IUPAC5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2O2/c9-5-4-10-7(11-8(5)12)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11,12)
InChIKeyFTITXMYONJEEFK-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.38
Rot. Bonds1

About 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one

5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one (PubChem CID 66315120) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one
PubChem CID66315120
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCO2)ncc1Br
InChIInChI=1S/C8H9BrN2O2/c9-5-4-10-7(11-8(5)12)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11,12)
InChIKeyFTITXMYONJEEFK-UHFFFAOYSA-N
XLogP1.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one (CID 66315120) is 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCO2)ncc1Br.
What is the InChIKey of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is FTITXMYONJEEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-5-4-10-7(11-8(5)12)6-2-1-3-13-6/h4,6H,1-3H2,(H,10,11,12).
What are the key properties of 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one?
5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 245.08 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxolan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).